FAIRMol

Z49547294

ID 526

DB SELECTIONThis detail page is pinned to the current database context.
Back to results Open docking pose (3)
2D structure

SMILES: O=C(N/N=C\c1ccc(O)cc1O)c1ccncc1

Formula: C13H11N3O3 | MW: 257.249

LogP: 1.2566999999999997 | TPSA: 94.81000000000002

HBA/HBD: 5/3 | RotB: 3

InChIKey: CKBWTRSIUARPEC-NVNXTCNLSA-N

Recognized patterns

Click a named motif to highlight it in the 2D depiction or launch reverse search.
Highlighted: 1 pattern Gatekeeper aromatic Clear highlight

Bio motif

Resorcinol Hinge binder (C=O-NH) Hinge binder (NH-C=O) H-bond acceptor N ×2 H-bond acceptor O H-bond donor ×3 Gatekeeper aromatic Metal chelator

Functional group

Carbonyl Amide Phenol ×2 Imine

Ring system

Benzene Pyridine

Properties

NameValueUnit
DOCK_BASE_INTER_RANK-1.364480-
DOCK_BASE_INTER_RANK-1.469270-
DOCK_BASE_INTER_RANK-1.612770-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_CLASH_COUNT10.000000-
DOCK_CLASH_COUNT8.000000-
DOCK_CLASH_COUNT8.000000-
DOCK_CONTACT_COUNT15.000000-
DOCK_CONTACT_COUNT10.000000-
DOCK_CONTACT_COUNT18.000000-
DOCK_EXPERIMENTT01-
DOCK_EXPERIMENTT03-
DOCK_EXPERIMENTT22-
DOCK_EXPERIMENT_ID1-
DOCK_EXPERIMENT_ID3-
DOCK_EXPERIMENT_ID22-
DOCK_FINAL_RANK2.976151-
DOCK_FINAL_RANK3.354260-
DOCK_FINAL_RANK1.321169-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOM_OK0-
DOCK_GEOM_OK0-
DOCK_GEOM_OK0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_IFP::A:ALA101-
DOCK_IFP::A:ALA241-
DOCK_IFP::A:ALA701-
DOCK_IFP::A:ARG971-
DOCK_IFP::A:ASN411-
DOCK_IFP::A:ASP221-
DOCK_IFP::A:ASP681-
DOCK_IFP::A:GLN421-
DOCK_IFP::A:GLU731-
DOCK_IFP::A:GLY211-
DOCK_IFP::A:GLY231-
DOCK_IFP::A:GLY251-
DOCK_IFP::A:GLY471-
DOCK_IFP::A:GLY711-
DOCK_IFP::A:ILE611-
DOCK_IFP::A:ILE81-
DOCK_IFP::A:LEU231-
DOCK_IFP::A:LEU391-
DOCK_IFP::A:LEU681-
DOCK_IFP::A:LEU941-
DOCK_IFP::A:LYS261-
DOCK_IFP::A:LYS571-
DOCK_IFP::A:LYS901-
DOCK_IFP::A:LYS951-
DOCK_IFP::A:NAP2011-
DOCK_IFP::A:PHE351-
DOCK_IFP::A:PHE561-
DOCK_IFP::A:PHE911-
DOCK_IFP::A:PRO881-
DOCK_IFP::A:PRO931-
DOCK_IFP::A:SER221-
DOCK_IFP::A:SER271-
DOCK_IFP::A:SER281-
DOCK_IFP::A:SER601-
DOCK_IFP::A:THR441-
DOCK_IFP::A:THR451-
DOCK_IFP::A:THR571-
DOCK_IFP::A:THR691-
DOCK_IFP::A:TRP581-
DOCK_IFP::A:TYR1221-
DOCK_IFP::A:VAL1161-
DOCK_IFP::A:VAL871-
DOCK_IFP::A:VAL91-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_MAX_CLASH_OVERLAP0.654753-
DOCK_MAX_CLASH_OVERLAP0.654992-
DOCK_MAX_CLASH_OVERLAP0.655093-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_PRE_RANK2.946450-
DOCK_PRE_RANK3.325098-
DOCK_PRE_RANK1.283374-
DOCK_PRIMARY_POSE_ID463-
DOCK_PRIMARY_POSE_ID1770-
DOCK_PRIMARY_POSE_ID14607-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_REPORT_IDselection_import_t01-
DOCK_REPORT_IDselection_import_t03-
DOCK_REPORT_IDselection_import_t22-
DOCK_RESIDUE_CONTACTSA:ALA10;A:ASP22;A:GLY21;A:ILE61;A:ILE8;A:LEU23;A:LEU68;A:NAP201;A:PHE35;A:SER60;A:THR57;A:TRP58;A:TYR122;A:VAL116;A:VAL9-
DOCK_RESIDUE_CONTACTSA:ARG97;A:LEU94;A:LYS57;A:LYS90;A:LYS95;A:PHE56;A:PHE91;A:PRO88;A:PRO93;A:VAL87-
DOCK_RESIDUE_CONTACTSA:ALA24;A:ALA70;A:ASN41;A:ASP68;A:GLN42;A:GLU73;A:GLY23;A:GLY25;A:GLY47;A:GLY71;A:LEU39;A:LYS26;A:SER22;A:SER27;A:SER28;A:THR44;A:THR45;A:THR69-
DOCK_SCAFFOLDO=C(NN=Cc1ccccc1)c1ccncc1-
DOCK_SCAFFOLDC(=NN=Cc1ccncc1)c1ccccc1-
DOCK_SCAFFOLDC(=NN=Cc1ccncc1)c1ccccc1-
DOCK_SCORE-26.178400-
DOCK_SCORE-30.388000-
DOCK_SCORE-33.654900-
DOCK_SCORE_INTER-25.925100-
DOCK_SCORE_INTER-27.916100-
DOCK_SCORE_INTER-30.642700-
DOCK_SCORE_INTER_KCAL-6.192106-
DOCK_SCORE_INTER_KCAL-6.667649-
DOCK_SCORE_INTER_KCAL-7.318886-
DOCK_SCORE_INTER_NORM-1.364480-
DOCK_SCORE_INTER_NORM-1.469270-
DOCK_SCORE_INTER_NORM-1.612770-
DOCK_SCORE_INTRA-0.254634-
DOCK_SCORE_INTRA-2.471960-
DOCK_SCORE_INTRA-3.012210-
DOCK_SCORE_INTRA_KCAL-0.060818-
DOCK_SCORE_INTRA_KCAL-0.590418-
DOCK_SCORE_INTRA_KCAL-0.719454-
DOCK_SCORE_INTRA_NORM-0.013402-
DOCK_SCORE_INTRA_NORM-0.130103-
DOCK_SCORE_INTRA_NORM-0.158537-
DOCK_SCORE_KCAL-6.252606-
DOCK_SCORE_KCAL-7.258052-
DOCK_SCORE_KCAL-8.038338-
DOCK_SCORE_NORM-1.377810-
DOCK_SCORE_NORM-1.599370-
DOCK_SCORE_NORM-1.771310-
DOCK_SCORE_RESTR0.001290-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR_NORM0.000068-
DOCK_SCORE_RESTR_NORM0.000000-
DOCK_SCORE_RESTR_NORM0.000000-
DOCK_SCORE_SYSTEM0.000000-
DOCK_SCORE_SYSTEM0.000000-
DOCK_SCORE_SYSTEM0.000000-
DOCK_SCORE_SYSTEM_NORM0.000000-
DOCK_SCORE_SYSTEM_NORM0.000000-
DOCK_SCORE_SYSTEM_NORM0.000000-
DOCK_SELECTION_EXCLUDED0-
DOCK_SELECTION_EXCLUDED0-
DOCK_SELECTION_EXCLUDED0-
DOCK_SEVERE_CLASH_COUNT0.000000-
DOCK_SEVERE_CLASH_COUNT0.000000-
DOCK_SEVERE_CLASH_COUNT0.000000-
DOCK_SOURCE_FILET01_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET03_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET22_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FORMULAC13H11N3O3-
DOCK_SOURCE_FORMULAC13H11N3O3-
DOCK_SOURCE_FORMULAC13H11N3O3-
DOCK_SOURCE_HBA5.000000-
DOCK_SOURCE_HBA5.000000-
DOCK_SOURCE_HBA5.000000-
DOCK_SOURCE_HBD3.000000-
DOCK_SOURCE_HBD3.000000-
DOCK_SOURCE_HBD3.000000-
DOCK_SOURCE_HEAVY_ATOMS19.000000-
DOCK_SOURCE_HEAVY_ATOMS19.000000-
DOCK_SOURCE_HEAVY_ATOMS19.000000-
DOCK_SOURCE_LOGP1.256700-
DOCK_SOURCE_LOGP1.831500-
DOCK_SOURCE_LOGP1.831500-
DOCK_SOURCE_MW257.249000-
DOCK_SOURCE_MW257.249000-
DOCK_SOURCE_MW257.249000-
DOCK_SOURCE_NAMEZ49547294-
DOCK_SOURCE_NAMEZ49547294-
DOCK_SOURCE_NAMEZ49547294-
DOCK_SOURCE_RINGS2.000000-
DOCK_SOURCE_RINGS2.000000-
DOCK_SOURCE_RINGS2.000000-
DOCK_SOURCE_TPSA94.810000-
DOCK_SOURCE_TPSA98.300000-
DOCK_SOURCE_TPSA98.300000-
DOCK_STRAIN_DELTA23.349962-
DOCK_STRAIN_DELTA22.987986-
DOCK_STRAIN_DELTA28.337578-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK1-
DOCK_TARGETT01-
DOCK_TARGETT03-
DOCK_TARGETT22-
EXACT_MASS257.080041212Da
FORMULAC13H11N3O3-
HBA5-
HBD3-
LOGP1.2566999999999997-
MOL_WEIGHT257.249g/mol
QED_SCORE0.5694575231686091-
ROTATABLE_BONDS3-
TPSA94.81000000000002A^2

Docking across targets

This compound is global in the current database. Below you can review all docking experiments and targets that contain imported poses for it, which is the basis for reverse docking analysis.

Open primary docking pose Docking experiments Reverse docking explorer Protein structures Docking IFP projection
TargetExperimentReportPosesBest rankBest scoreNative overlapNative recallRMSD
T22 T22 selection_import_t22 1
native pose available
 1.3211693351812412 -33.6549 11 0.52 - Best pose
T01 T01 selection_import_t01 1
native pose available
 2.9761509459890605 -26.1784 14 0.67 - Best pose
T03 T03 selection_import_t03 1
native pose available
 3.3542602531630394 -30.388 7 0.35 - Best pose
T22 — T22 1 poses · report selection_import_t22
Native comparison is calculated against the uploaded native ligand for the same experiment/target whenever it is available.
PoseFinal rankInter normScoreHBContactsNative overlapNative recallHB strictHB roleHB residueRMSDExcludedNotes
369 1.3211693351812412 -1.61277 -33.6549 13 18 11 0.52 0.33 0.45 0.45 - no geometry warning; 8 clashes; 12 protein contact clashes; moderate strain Δ 28.3 Open pose
T01 — T01 1 poses · report selection_import_t01
Native comparison is calculated against the uploaded native ligand for the same experiment/target whenever it is available.
PoseFinal rankInter normScoreHBContactsNative overlapNative recallHB strictHB roleHB residueRMSDExcludedNotes
463 2.9761509459890605 -1.36448 -26.1784 7 15 14 0.67 0.20 0.20 0.20 - no geometry warning; 10 clashes; 2 protein clashes; 1 severe cofactor-context clash; moderate strain Δ 23.3 Open pose
T03 — T03 1 poses · report selection_import_t03
Native comparison is calculated against the uploaded native ligand for the same experiment/target whenever it is available.
PoseFinal rankInter normScoreHBContactsNative overlapNative recallHB strictHB roleHB residueRMSDExcludedNotes
415 3.3542602531630394 -1.46927 -30.388 8 10 7 0.35 0.29 0.20 0.20 - no geometry warning; 8 clashes; 3 protein clashes; moderate strain Δ 23.0 Open pose
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Drug Similarity

Shared structural fragments with approved drugs — based on faircheckmol profile fingerprint.
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Structural Profile Fingerprint

Named-bit fingerprint from curated SMARTS patterns. Each bit = one chemical pattern.

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ADMET Profile

Computed from structure using RDKit. Indicative only — not a substitute for experimental data.

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3D Conformer

ETKDGv3 conformer generation with UFF minimisation. Rendered with 3Dmol.js.

Open receptor–ligand complex
This docking hit has a stored pose-level complex analysis page with clickable hydrogen bonds, π–π contacts, hydrophobic contacts, and clash inspection.
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